2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one

C24H25NO5S — CID 123581640

IUPAC2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
SMILESCCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-3-4-21(26)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25-14-23-24(28)22(27)13-20(30-23)15-31(2)29/h5-13,25,28H,3-4,14-15H2,1-2H3
InChIKeyZAULFFVNENBZER-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.49
Rot. Bonds9

About 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one

2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one (PubChem CID 123581640) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
PubChem CID123581640
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
SMILESCCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-3-4-21(26)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25-14-23-24(28)22(27)13-20(30-23)15-31(2)29/h5-13,25,28H,3-4,14-15H2,1-2H3
InChIKeyZAULFFVNENBZER-UHFFFAOYSA-N
XLogP4.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-{[(4-Ethylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954918
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
1-[4-[3-(4-Methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone
CID 23469312
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
Methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
CID 118146958
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
4-[4-[[6-[[Dimethyl(oxo)-lambda6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123267870
4-[4-[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
CID 123359285
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one (CID 123581640) is 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one is CCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The InChIKey is ZAULFFVNENBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-3-4-21(26)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25-14-23-24(28)22(27)13-20(30-23)15-31(2)29/h5-13,25,28H,3-4,14-15H2,1-2H3.
What are the key properties of 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one has a molecular weight of 439.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one is sourced from PubChem (CID 123581640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).